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NIH-ZINC04310124

 MMsINC code: MMs02534115
Type: Neutral
Formula: C13H24N2O4
SMILES:   O1CCCC1CNC(=O)NC(C(CC)C)C(OC)=O
InChI:   InChI=1/C13H24N2O4/c1-4-9(2)11(12(16)18-3)15-13(17)14-8-10-6-5-7-19-10/h9-11H,4-8H2,1-3H3,(H2,14,15,17)/t9-,10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=30.7509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.345 g/mol  logS: -1.95349  SlogP: 1.0523  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0855228  Sterimol/B1: 2.12976  Sterimol/B2: 2.93312  Sterimol/B3: 4.70464
  Sterimol/B4: 7.58326  Sterimol/L: 16.4015 
 
 Surface and Volume Properties
  Accessible surface: 540.724  Positive charged surface: 429.009  Negative charged surface: 111.715  Volume: 271.875
  Hydrophobic surface: 414.241  Hydrophilic surface: 126.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.